3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C18H25N3O4S — CID 42979435

IUPAC3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCOCCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCSC3)C2=O)c1C
InChIInChI=1S/C18H25N3O4S/c1-12-9-14(13(2)20(12)6-4-7-25-3)15(22)10-21-16(23)18(19-17(21)24)5-8-26-11-18/h9H,4-8,10-11H2,1-3H3,(H,19,24)
InChIKeyBTQRFBAGXNYNAD-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.75
Rot. Bonds7

About 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 42979435) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID42979435
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCOCCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCSC3)C2=O)c1C
InChIInChI=1S/C18H25N3O4S/c1-12-9-14(13(2)20(12)6-4-7-25-3)15(22)10-21-16(23)18(19-17(21)24)5-8-26-11-18/h9H,4-8,10-11H2,1-3H3,(H,19,24)
InChIKeyBTQRFBAGXNYNAD-UHFFFAOYSA-N
XLogP1.75
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31995338
methyl 3-[3-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7610723
5-(4-chlorophenyl)-5-ethyl-3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 42979345
(5R)-3-(2-methoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35422277
3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42986807
(5S)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178272
3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979901
(5S,6S)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7265044
(5R)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580032
(5R)-5-(2,3-dihydro-1H-inden-5-yl)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7883965
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7266376
(5R)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 7180609

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 42979435) is 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is COCCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCSC3)C2=O)c1C.
What is the InChIKey of 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is BTQRFBAGXNYNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-12-9-14(13(2)20(12)6-4-7-25-3)15(22)10-21-16(23)18(19-17(21)24)5-8-26-11-18/h9H,4-8,10-11H2,1-3H3,(H,19,24).
What are the key properties of 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 379.48 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 42979435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).